Molecule card · MolClass #92578

AZM587

AZM587: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 92578
InChIKey: AJOOJNSIVXELDW-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)S(=O)(=O)c1ccc(cc1)c2cc(ccc2(OCC(=O)O))C(F)(F)F
Standard InChI: InChI=1S/C19H20F3NO5S/c1-3-23(4-2)29(26,27)15-8-5-13(6-9-15)16-11-14(19(20,21)22)7-10-17(16)28-12-18(24)25/h5-11H,3-4,12H2,1-2H3,(H,24,25)
Stored Murcko scaffold: c1ccc(cc1)-c2ccccc2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.118; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM587